Parent Directory
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CATscripts/
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12 |
6 years |
baaden |
cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts |
HLscripts/
|
87 |
6 years |
tsscds |
bug in IRC.sh and MIN.sh |
MOPAC_DEV/
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12 |
6 years |
baaden |
cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts |
FormulaPROD.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
GUI.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
Makefile.am
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
SCREENING.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
SPRINT_screening.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
SPRINT_screening_assoc.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
chemical_formula.sh
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30 |
6 years |
tsscds |
SETUP to SOURCE and other stuff |
compare_minfailed_with_other_minima_ll.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
conf_isomer_ts.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
createMat.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
createMat2.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
createMat3.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
createMatnbo.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
createthdist.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
createthdist0.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
deg.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
deg_form.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
diff.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
diffGT.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
final.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
format.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
geom.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
get_NM_mopac.sh
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52 |
6 years |
tsscds |
changes in get_NM_mopac.sh |
get_freq_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
get_geom_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
get_geom_thermo_mopac.sh
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60 |
6 years |
tsscds |
new script to avoid dependencies on mop files |
get_minn.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
getminfminr.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
gui.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
gui.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
gui0.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
identifyprod.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
initialqv_mopac_samp1.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
initialqv_mopac_samp2.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
irc.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
irc_analysis.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
kmc.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
llcalcs.sh
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86 |
6 years |
tsscds |
improved llcalcs.sh gui |
min.sh
|
89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
minandprod.sh
|
89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
mopac_freq_ts.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
ntraj.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
plot_relevant.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
plot_relevant.sh_old
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4 |
6 years |
baaden |
autoconfiscating mostly done |
rate_dependence1.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
rate_dependence2.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
reduce.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
reduce2.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
rotate.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
runAS.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
runGP.sh
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31 |
6 years |
tsscds |
minor modifications |
runirc.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
runjob.sh
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5 |
6 years |
tsscds |
cambie ligeramente runGP.sh y runjob.sh |
runmin.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
rxn_network.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
rxn_network1.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
sel_mol.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
select.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
select_AandB.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
select_assoc.sh
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39 |
6 years |
tsscds |
more traps |
simplifyRXN.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
snapshots_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
sort.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
sort_assoc.sh
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39 |
6 years |
tsscds |
more traps |
symm.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
thermochem.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
tors.sh
|
89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
track_view.sh
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83 |
6 years |
tsscds |
sqlite3 only for track. back to tslistll |
tsll_view.sh
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83 |
6 years |
tsscds |
sqlite3 only for track. back to tslistll |
tsscds.sh
|
89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
tsscds_parallel.sh
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44 |
6 years |
tsscds |
Included Barnes suggesting of flock in tsscds.sh and format changes |
utils.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
window.sh
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85 |
6 years |
tsscds |
gui for llcalcs.sh |